1-[(2S)-3,3-dimethyl-2-[4-[2-(4-methylpiperidin-1-yl)ethyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

C22H38N6O3 — CID 175466289

About 1-[(2S)-3,3-dimethyl-2-[4-[2-(4-methylpiperidin-1-yl)ethyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

1-[(2S)-3,3-dimethyl-2-[4-[2-(4-methylpiperidin-1-yl)ethyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (PubChem CID 175466289) has the molecular formula C22H38N6O3 and a molecular weight of 434.59 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethyl-2-[4-[2-(4-methylpiperidin-1-yl)ethyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-3,3-dimethyl-2-[4-[2-(4-methylpiperidin-1-yl)ethyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• PubChem CID: 175466289
• Molecular Formula: C22H38N6O3
• Molecular Weight: 434.59 g/mol
• Exact Mass: 434.30
• IUPAC Name: 1-[(2S)-3,3-dimethyl-2-[4-[2-(4-methylpiperidin-1-yl)ethyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• SMILES: CNC(=O)C1CC(O)CN1C(=O)[C@@H](n1cc(CCN2CCC(C)CC2)nn1)C(C)(C)C
• InChI: InChI=1S/C22H38N6O3/c1-15-6-9-26(10-7-15)11-8-16-13-28(25-24-16)19(22(2,3)4)21(31)27-14-17(29)12-18(27)20(30)23-5/h13,15,17-19,29H,6-12,14H2,1-5H3,(H,23,30)/t17?,18?,19-/m1/s1
• InChIKey: PIRKCACONJZDGQ-CTWPCTMYSA-N
• XLogP: 0.85
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.59
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3,3-dimethyl-2-[4-[2-(4-methylpiperidin-1-yl)ethyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S)-3,3-dimethyl-2-[4-[2-(4-methylpiperidin-1-yl)ethyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (CID 175466289) is 1-[(2S)-3,3-dimethyl-2-[4-[2-(4-methylpiperidin-1-yl)ethyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2S)-3,3-dimethyl-2-[4-[2-(4-methylpiperidin-1-yl)ethyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2S)-3,3-dimethyl-2-[4-[2-(4-methylpiperidin-1-yl)ethyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is CNC(=O)C1CC(O)CN1C(=O)[C@@H](n1cc(CCN2CCC(C)CC2)nn1)C(C)(C)C.

What is the InChIKey of 1-[(2S)-3,3-dimethyl-2-[4-[2-(4-methylpiperidin-1-yl)ethyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?

The InChIKey is PIRKCACONJZDGQ-CTWPCTMYSA-N. The full InChI is InChI=1S/C22H38N6O3/c1-15-6-9-26(10-7-15)11-8-16-13-28(25-24-16)19(22(2,3)4)21(31)27-14-17(29)12-18(27)20(30)23-5/h13,15,17-19,29H,6-12,14H2,1-5H3,(H,23,30)/t17?,18?,19-/m1/s1.

What are the key properties of 1-[(2S)-3,3-dimethyl-2-[4-[2-(4-methylpiperidin-1-yl)ethyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?

1-[(2S)-3,3-dimethyl-2-[4-[2-(4-methylpiperidin-1-yl)ethyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide has a molecular weight of 434.59 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-3,3-dimethyl-2-[4-[2-(4-methylpiperidin-1-yl)ethyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 175466289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).